2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide

C24H29ClN8O — CID 142325355

IUPAC2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)N[C@@H]1CCN(Cc2ccnc(Cl)c2)C1
InChIInChI=1S/C24H29ClN8O/c25-22-9-16(1-7-28-22)13-32-8-4-19(15-32)31-24(34)21-10-17(11-29-23(21)26)18-12-30-33(14-18)20-2-5-27-6-3-20/h1,7,9-12,14,19-20,27H,2-6,8,13,15H2,(H2,26,29)(H,31,34)/t19-/m1/s1
InChIKeyNKZMEOCIINDOKO-LJQANCHMSA-N
MW481.00 g/mol
LogP2.50
Rot. Bonds6

About 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325355) has the molecular formula C24H29ClN8O and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID142325355
Molecular FormulaC24H29ClN8O
Molecular Weight481.00 g/mol
Exact Mass480.22
IUPAC Name2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)N[C@@H]1CCN(Cc2ccnc(Cl)c2)C1
InChIInChI=1S/C24H29ClN8O/c25-22-9-16(1-7-28-22)13-32-8-4-19(15-32)31-24(34)21-10-17(11-29-23(21)26)18-12-30-33(14-18)20-2-5-27-6-3-20/h1,7,9-12,14,19-20,27H,2-6,8,13,15H2,(H2,26,29)(H,31,34)/t19-/m1/s1
InChIKeyNKZMEOCIINDOKO-LJQANCHMSA-N
XLogP2.50
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325355) is 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)N[C@@H]1CCN(Cc2ccnc(Cl)c2)C1.
What is the InChIKey of 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is NKZMEOCIINDOKO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29ClN8O/c25-22-9-16(1-7-28-22)13-32-8-4-19(15-32)31-24(34)21-10-17(11-29-23(21)26)18-12-30-33(14-18)20-2-5-27-6-3-20/h1,7,9-12,14,19-20,27H,2-6,8,13,15H2,(H2,26,29)(H,31,34)/t19-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).